[CP2K:4476] Re: Raman spectroscopy

hut... at pci.uzh.ch hut... at pci.uzh.ch
Wed Jun 26 16:06:03 CEST 2013


we are in fact working on this type of properties.
However, it might still take some time before it is ready to use.



Juerg Hutter                         Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich               E-mail:  hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: Florian Schiffmann 
Sent by: cp... at googlegroups.com
Date: 06/26/2013 03:48PM
Subject: [CP2K:4476] Re: Raman spectroscopy

Hi Daria,

as far as I know, there is currently no work going on in this direction. The problem is that there is currently nobody working on LR properties, i.e. there won't be analytical polarizabilities in the near future and thus no straightforward Raman spectra.
Nevertheless, there is the possibility of computing the Ranman spectra numerically as CP2K provides the option of a periodic electric field. Using this option you could get polarizabilities by numerical differentiation and from there compute the Raman intensities of the normal mode of interest.

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